Hui Li

发表

Suppression of Parahydrogen Superfluidity in a Doped Nanoscale Bose Fluid Mixture.

P. Roy, R. Le Roy, Hui Li, 2019, Physical review letters.

Simulating Asymmetric Top Impurities in Superfluid Clusters: A para-Water Dopant in para-Hydrogen.

P. Roy, Hui Li, Tao Zeng, 2013, The journal of physical chemistry letters.

Path-integral Monte Carlo simulation of nu3 vibrational shifts for CO2 in (He)n clusters critically tests the He-CO2 potential energy surface.

N. Blinov, P. Roy, R. Le Roy, 2009, The Journal of chemical physics.

Microwave and infrared spectra of CO–(pH2)2, CO–(oD2)2, and mixed CO–pH2–He trimers

R. L. Roy, P. Roy, Hui Li, 2014, Theoretical Chemistry Accounts.

Basis sets dependency in constructing spectroscopy-accuracy Ab Initio global electric dipole moment functions

Hui Li, Yu Zhai, 2022, Chinese Journal of Chemical Physics.

Ab initio potential energy functions, spectroscopy and thermal physics for krypton-contained rare gas dimers

Hui Li, F. McCourt, Yu Zhai, 2022, Journal of Quantitative Spectroscopy and Radiative Transfer.

Pathways and reduced-dimension five-dimensional potential energy surface for the reactions H3+ + CO-->H2+HCO+ and H3+ + CO-->H2+HOC+.

Tsuneo Hirano, R. Le Roy, Hui Li, 2008, The Journal of chemical physics.

Analytic Morse/long-range potential energy surfaces and "adiabatic-hindered-rotor" treatment for a symmetric top-linear molecule dimer: A case study of CH3F-H2.

Hui Li, Xiao-Long Zhang, Yu Zhai, 2018, The Journal of chemical physics.

Quasiclassical Trajectory Calculations for the Reaction Ne + H 2 + → NeH + + H

L. Qu, J. Chen, Hui Li, 2011 .

Molecular superfluid: nonclassical rotations in doped para-hydrogen clusters.

A. McKellar, P. Roy, R. Le Roy, 2010, Physical review letters.

An "adiabatic-hindered-rotor" treatment allows para-H(2) to be treated as if it were spherical.

P. Roy, R. Le Roy, Hui Li, 2010, The Journal of chemical physics.

Theoretical Study of Infrared Spectra of OCS-( pH2)2, OCS-( oD2)2, OCS-(HD)2, and Mixed OCS- pH2-He Trimers.

Hui Li, Xiao-Long Zhang, Yu Zhai, 2018, The journal of physical chemistry. A.

Long-range damping functions improve the short-range behaviour of ‘MLR’ potential energy functions

Carl C. Haugen, R. Le Roy, Hui Li, 2011 .

Constructing high-accuracy intermolecular potential energy surface with multi-dimension Morse/Long-Range model

R. Le Roy, Hui Li, Yu Zhai, 2018 .

Analytic three-dimensional 'MLR' potential energy surface for CO(2)-He, and its predicted microwave and infrared spectra.

R. Le Roy, Hui Li, 2008, Physical chemistry chemical physics : PCCP.

Explicitly correlated ab initio potential energy surface and predicted rovibrational spectra for H2O-N2 and D2O-N2 complexes.

M. Nooijen, Lu Wang, Hui Li, 2020, The Journal of chemical physics.

Analytic intermolecular potential energy surface and first-principles prediction of the rotational profiles for a symmetric top ion-atom complex: A case study of H3O+-Ar.

D. Hou, Hui Li, Xiao-Long Zhang, 2020, The Journal of chemical physics.

An ab initio potential energy surface and predissociative resonances of HArF.

Hua Guo, D. Xie, Hui Li, 2004, The Journal of chemical physics.

"Adiabatic-hindered-rotor" treatment of the parahydrogen-water complex.

P. Roy, R. Le Roy, Hui Li, 2011, The Journal of chemical physics.

Quasi-classical trajectory study of H+LiH (v= 0, 1, 2,j= 0)$\to $ Li+H2reaction on a new global potential energy surface

Hui Li, D. Su, Yu-liang Wang, 2019, Chinese Physics B.

Active-Site Heterogeneity of Lactate Dehydrogenase

Jiali Gao, Hui Li, Adam Grofe, 2019, ACS Catalysis.

Diabatic-At-Construction Method for Diabatic and Adiabatic Ground and Excited States Based on Multistate Density Functional Theory.

D. Truhlar, Jiali Gao, Zexing Qu, 2017, Journal of chemical theory and computation.

Intermolecular configurations dominated by quadrupole-quadrupole electrostatic interactions: explicit correlation treatment of the five-dimensional potential energy surface and infrared spectra for the CO-N2 complex.

Hui Li, Xiao-Long Zhang, Yu Zhai, 2018, Physical chemistry chemical physics : PCCP.

Explicit correlation treatment of the six-dimensional potential energy surface and predicted infrared spectra for OCS-H2.

Hui Li, Yu Zhai, Jingmin Liu, 2017, The Journal of chemical physics.

A full-dimension intra- and inter-molecular ab initio potential energy surface and predicted infrared spectra for H2O-He

D. Hou, Hui Li, Xiao-Long Zhang, 2016 .

A New Machine Learning Approach Based on Range Corrected Deep Potential Model for Efficient Vibrational Frequency Computation

Hui Li, Yang Cong, Jitai Yang, 2023, 2303.15969.

Origin of thiocyanate spectral shifts in water and organic solvents.

Carlos R. Baiz, Jiali Gao, Euihyun Lee, 2022, The Journal of chemical physics.

Quantum Vibration Perturbation Approach with Poly-atomic Probe in Simulating Infrared Spectra

Jiali Gao, Hui Li, Adam Grofe, 2021, Physical Chemistry Chemical Physics.

Perturbation Approach for Computing Infrared Spectra of the Local Mode of Probe Molecules.

Jiali Gao, Zexing Qu, Hui Li, 2017, Journal of chemical theory and computation.

Targeting Superionic Conductivity by Turning on Anion Rotation at Room Temperature in Fast Ion Conductors

Zhizhen Zhang, L. Nazar, P. Roy, 2020, Matter.

Coupled Cation-Anion Dynamics Enhances Cation Mobility in Room Temperature Superionic Solid-State Electrolytes.

Zhizhen Zhang, L. Nazar, M. Avdeev, 2019, Journal of the American Chemical Society.

Full quantum calculation of the rovibrational states and intensities for a symmetric top-linear molecule dimer: Hamiltonian, basis set, and matrix elements.

Hui Li, Xiao-Long Zhang, Yu Zhai, 2019, The Journal of chemical physics.

Quadrupole moment function and absolute infrared quadrupolar intensities for N2.

Hui Li, Robert J Le Roy, R. Le Roy, 2007, The Journal of chemical physics.

The Role of High Excitations in Constructing Sub-spectroscopic Accuracy Intermolecular Potential of He-HCN: Critically Examined by the High-Resolution Spectra with Resonance States †

D. Hou, Hui Li, Xiao-Long Zhang, 2017 .

The origins of intra- and inter-molecular vibrational couplings: A case study of H2O-Ar on full and reduced-dimensional potential energy surface.

D. Hou, Hui Li, Xiao-Long Zhang, 2016, The Journal of chemical physics.

Potential generation and path-integral Monte Carlo in study of microscopic superfluidity

P. Roy, Hui Li, Tao Zeng, 2015 .

Analytical Morse/long-range model potential and predicted infrared and microwave spectra for a symmetric top-atom dimer: a case study of CH₃F-He.

Hui Li, Tao Zeng, Yong-Tao Ma, 2014, The Journal of chemical physics.

Analytic Morse/long-range potential energy surfaces and predicted infrared spectra for CO-H2 dimer and frequency shifts of CO in (para-H2)N N = 1-20 clusters.

P. Roy, R. Le Roy, Hui Li, 2013, The Journal of chemical physics.

An intramolecular vibrationally excited intermolecular potential for He-OCS: Globally tested by simulation of vibrational shifts for OCS in HeNN = 1 - 100 Clusters.

Hui Li, Yong-Tao Ma, 2012, The Journal of chemical physics.

Superfluid response of 4HeN–N2O clusters probed by path integral Monte Carlo simulations

R. L. Roy, Hua Guo, D. Xie, 2011 .

Analytic Morse/long-range potential energy surfaces and predicted infrared spectra for CO2-H2.

P. Roy, R. Le Roy, Hui Li, 2010, The Journal of chemical physics.

MLRNet: Combining the Physics-Motivated Potential Models with Neural Networks for Intermolecular Potential Energy Surface Construction.

Hui Li, Yu Zhai, Youngtang Li, 2023, Journal of chemical theory and computation.

Three-dimensional ab initio potential energy surface and predicted spectra for the CH4-Ne complex

Hui Li, Xiao-Long Zhang, 2021, Chinese Journal of Chemical Physics.

Spectroscopic properties of MgH2, MgD2, and MgHD calculated from a new ab initio potential energy surface.

R. Le Roy, Hui Li, 2007, The journal of physical chemistry. A.

An ab initio potential energy surface and vibrational states of MgH2(1(1)A').

Hua Guo, Daiqian Xie, Hui Li, 2004, The Journal of chemical physics.

A new permutation-symmetry-adapted machine learning diabatization procedure and its application in MgH2 system.

Zexing Qu, Hui Li, Yu Zhai, 2021, The Journal of chemical physics.

Theoretical and experimental study of weakly bound CO2-(pH2)2 trimers.

A. McKellar, P. Roy, R. Le Roy, 2011, The journal of physical chemistry. A.

MoRiBS-PIMC: A program to simulate molecular rotors in bosonic solvents using path-integral Monte Carlo

Tao Zeng, Pierre-Nicholas Roy, Hui Li, 2016, Comput. Phys. Commun..

Theoretical study of the microwave spectrum of isotopologues of OCS–(He)2

R. L. Roy, W. Jäger, P. Roy, 2010 .

Predicted bound states and microwave spectrum of N2-He van der Waals complexes.

R. Le Roy, Hui Li, F. McCourt, 2009, The Journal of chemical physics.

A reliable ab initio potential energy surface and vibrational states for the ground electronic state of HgH2(X1Sigma+g).

Hua Guo, D. Xie, Hui Li, 2005, The Journal of chemical physics.

Machine Learning Approach Based on a Range-Corrected Deep Potential Model for Efficient Vibrational Frequency Computation.

Hui Li, Yang Cong, Jitai Yang, 2023, Journal of chemical theory and computation.

Peng: A program for transport properties of low-density binary gas mixtures

Hui Li, F. McCourt, Yu Zhai, 2022, Comput. Phys. Commun..

An accurate ab initio potential energy surface and calculated spectroscopic constants for BeH2, BeD2, and BeHD.

Hui Li, Robert J Le Roy, R. Le Roy, 2006, The Journal of chemical physics.